NPASS drugs

Drug Information

Drug ID:	NPD3122
Drug Name:	Edivoxetine
Molecular Formula:	C18H26FNO4
Canonical SMILES:	COc1ccc(cc1C[C@]([C@@H]1CNCCO1)(C1CCOCC1)O)F
Standard InCHI:	InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/t17-,18+/m0/s1
Standard InCHIKey:	CPBHSHYQQLFAPW-ZWKOTPCHSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3122

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	131
0.1-0.2	858
0.2-0.3	2307
0.3-0.4	8474
0.4-0.5	5160
0.5-0.6	9200
0.6-0.7	4609
0.7-0.8	149
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8014	NPC136112
Intermediate Similarity	0.8014	NPC141739
Intermediate Similarity	0.7905	NPC318591
Intermediate Similarity	0.7905	NPC231163
Intermediate Similarity	0.7867	NPC204546
Intermediate Similarity	0.7762	NPC320242
Intermediate Similarity	0.7589	NPC321133
Intermediate Similarity	0.7568	NPC97870
Intermediate Similarity	0.7568	NPC247018
Intermediate Similarity	0.7568	NPC307123
Intermediate Similarity	0.75	NPC328267
Intermediate Similarity	0.7456	NPC329969
Intermediate Similarity	0.7391	NPC477564
Intermediate Similarity	0.7391	NPC2295
Intermediate Similarity	0.7317	NPC59028
Intermediate Similarity	0.7317	NPC92191
Intermediate Similarity	0.7308	NPC178466
Intermediate Similarity	0.7308	NPC63628
Intermediate Similarity	0.7301	NPC37205
Intermediate Similarity	0.7301	NPC160931
Intermediate Similarity	0.7289	NPC218614
Intermediate Similarity	0.7273	NPC158900
Intermediate Similarity	0.7267	NPC326599
Intermediate Similarity	0.7267	NPC329595
Intermediate Similarity	0.7248	NPC222572
Intermediate Similarity	0.7248	NPC87224
Intermediate Similarity	0.7233	NPC115144
Intermediate Similarity	0.7233	NPC277857
Intermediate Similarity	0.7226	NPC475836
Intermediate Similarity	0.7219	NPC162801
Intermediate Similarity	0.7202	NPC195392
Intermediate Similarity	0.7193	NPC477020
Intermediate Similarity	0.7193	NPC66341
Intermediate Similarity	0.7193	NPC192135
Intermediate Similarity	0.7193	NPC2314
Intermediate Similarity	0.7192	NPC476142
Intermediate Similarity	0.719	NPC117048
Intermediate Similarity	0.719	NPC124085
Intermediate Similarity	0.7186	NPC293871
Intermediate Similarity	0.7186	NPC124433
Intermediate Similarity	0.7172	NPC473875
Intermediate Similarity	0.7161	NPC474687
Intermediate Similarity	0.7161	NPC299583
Intermediate Similarity	0.716	NPC277669
Intermediate Similarity	0.716	NPC252960
Intermediate Similarity	0.716	NPC76213
Intermediate Similarity	0.7143	NPC307020
Intermediate Similarity	0.7143	NPC60538
Intermediate Similarity	0.7143	NPC211218
Intermediate Similarity	0.7143	NPC207824
Intermediate Similarity	0.7124	NPC85435
Intermediate Similarity	0.7124	NPC92805
Intermediate Similarity	0.7114	NPC50315
Intermediate Similarity	0.7114	NPC230479
Intermediate Similarity	0.7114	NPC26879
Intermediate Similarity	0.7114	NPC283049
Intermediate Similarity	0.7113	NPC10286
Intermediate Similarity	0.7113	NPC213
Intermediate Similarity	0.7108	NPC22014
Intermediate Similarity	0.7105	NPC103799
Intermediate Similarity	0.7101	NPC329717
Intermediate Similarity	0.7101	NPC193853
Intermediate Similarity	0.7101	NPC56887
Intermediate Similarity	0.7101	NPC223077
Intermediate Similarity	0.7097	NPC3049
Intermediate Similarity	0.7097	NPC262585
Intermediate Similarity	0.7097	NPC20829
Intermediate Similarity	0.7097	NPC18189
Intermediate Similarity	0.7095	NPC475754
Intermediate Similarity	0.7095	NPC95733
Intermediate Similarity	0.7095	NPC62101
Intermediate Similarity	0.7091	NPC29647
Intermediate Similarity	0.7078	NPC478085
Intermediate Similarity	0.7076	NPC26240
Intermediate Similarity	0.7076	NPC69712
Intermediate Similarity	0.7076	NPC109925
Intermediate Similarity	0.7076	NPC477562
Intermediate Similarity	0.7075	NPC298486
Intermediate Similarity	0.707	NPC323204
Intermediate Similarity	0.7066	NPC4304
Intermediate Similarity	0.7059	NPC13005
Intermediate Similarity	0.7055	NPC475529
Intermediate Similarity	0.705	NPC24777
Intermediate Similarity	0.7047	NPC29477
Intermediate Similarity	0.7047	NPC470726
Intermediate Similarity	0.7045	NPC275132
Intermediate Similarity	0.7041	NPC209377
Intermediate Similarity	0.7041	NPC169743
Intermediate Similarity	0.7039	NPC11089
Intermediate Similarity	0.7037	NPC477565
Intermediate Similarity	0.7037	NPC103379
Intermediate Similarity	0.7032	NPC151224
Intermediate Similarity	0.703	NPC54379
Intermediate Similarity	0.703	NPC150670
Intermediate Similarity	0.703	NPC2413
Intermediate Similarity	0.703	NPC469817
Intermediate Similarity	0.703	NPC276588
Intermediate Similarity	0.703	NPC295691
Intermediate Similarity	0.703	NPC193949
Intermediate Similarity	0.703	NPC207757
Intermediate Similarity	0.703	NPC39701
Intermediate Similarity	0.703	NPC5238
Intermediate Similarity	0.703	NPC249797
Intermediate Similarity	0.703	NPC278799
Intermediate Similarity	0.703	NPC184026
Intermediate Similarity	0.703	NPC172765
Intermediate Similarity	0.703	NPC127674
Intermediate Similarity	0.703	NPC204828
Intermediate Similarity	0.703	NPC110416
Intermediate Similarity	0.703	NPC189266
Intermediate Similarity	0.7029	NPC99179
Intermediate Similarity	0.7029	NPC186469
Intermediate Similarity	0.7027	NPC474160
Intermediate Similarity	0.7027	NPC474130
Intermediate Similarity	0.7027	NPC217277
Intermediate Similarity	0.7025	NPC108674
Intermediate Similarity	0.7024	NPC469479
Intermediate Similarity	0.7024	NPC60186
Intermediate Similarity	0.702	NPC128208
Intermediate Similarity	0.702	NPC211179
Intermediate Similarity	0.702	NPC245826
Intermediate Similarity	0.702	NPC11258
Intermediate Similarity	0.702	NPC129570
Intermediate Similarity	0.702	NPC21867
Intermediate Similarity	0.702	NPC184733
Intermediate Similarity	0.702	NPC38604
Intermediate Similarity	0.702	NPC45774
Intermediate Similarity	0.702	NPC38664
Intermediate Similarity	0.702	NPC39064
Intermediate Similarity	0.702	NPC282703
Intermediate Similarity	0.702	NPC53986
Intermediate Similarity	0.702	NPC47283
Intermediate Similarity	0.702	NPC474178
Intermediate Similarity	0.702	NPC470084
Intermediate Similarity	0.702	NPC252307
Intermediate Similarity	0.7019	NPC476151
Intermediate Similarity	0.7014	NPC137096
Intermediate Similarity	0.7013	NPC263064
Intermediate Similarity	0.7012	NPC471073
Intermediate Similarity	0.7012	NPC114124
Intermediate Similarity	0.7012	NPC270811
Intermediate Similarity	0.7006	NPC7393
Intermediate Similarity	0.7	NPC470724
Intermediate Similarity	0.7	NPC264850
Intermediate Similarity	0.7	NPC124657
Intermediate Similarity	0.7	NPC323775
Intermediate Similarity	0.7	NPC206882
Intermediate Similarity	0.7	NPC236347
Intermediate Similarity	0.7	NPC313414
Intermediate Similarity	0.7	NPC13916
Intermediate Similarity	0.7	NPC475492
Remote Similarity	0.6993	NPC280653
Remote Similarity	0.6993	NPC211413
Remote Similarity	0.6993	NPC476166
Remote Similarity	0.6993	NPC164804
Remote Similarity	0.6993	NPC277804
Remote Similarity	0.6993	NPC300875
Remote Similarity	0.6993	NPC129784
Remote Similarity	0.6993	NPC118114
Remote Similarity	0.6993	NPC206224
Remote Similarity	0.6993	NPC207892
Remote Similarity	0.6993	NPC17343
Remote Similarity	0.6993	NPC129106
Remote Similarity	0.6993	NPC293203
Remote Similarity	0.6993	NPC68205
Remote Similarity	0.6993	NPC196765
Remote Similarity	0.6993	NPC268917
Remote Similarity	0.6993	NPC150011
Remote Similarity	0.6993	NPC236014
Remote Similarity	0.6993	NPC118683
Remote Similarity	0.6993	NPC12875
Remote Similarity	0.6993	NPC164574
Remote Similarity	0.6993	NPC228369
Remote Similarity	0.6993	NPC244888
Remote Similarity	0.6987	NPC204848
Remote Similarity	0.6987	NPC126101
Remote Similarity	0.6987	NPC474639
Remote Similarity	0.6987	NPC227503
Remote Similarity	0.6987	NPC160607
Remote Similarity	0.6987	NPC265433
Remote Similarity	0.6987	NPC162659
Remote Similarity	0.6987	NPC230734
Remote Similarity	0.6987	NPC472800
Remote Similarity	0.6987	NPC248727
Remote Similarity	0.6987	NPC475628
Remote Similarity	0.6987	NPC41473
Remote Similarity	0.6987	NPC14600
Remote Similarity	0.6987	NPC312770
Remote Similarity	0.6987	NPC270456
Remote Similarity	0.698	NPC256015
Remote Similarity	0.698	NPC294156
Remote Similarity	0.6975	NPC471032
Remote Similarity	0.6975	NPC7467
Remote Similarity	0.6975	NPC470935
Remote Similarity	0.6974	NPC93962
Remote Similarity	0.6974	NPC472797
Remote Similarity	0.6974	NPC472796
Remote Similarity	0.6974	NPC262641
Remote Similarity	0.6974	NPC97326
Remote Similarity	0.6974	NPC472795

Drug Structure

NPD3122 OpenBabel08211702562D 26 28 0 0 1 0 0 0 0 0999 V2000 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 23 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 1 0 0 0 17 24 1 0 0 0 0 18 11 1 1 0 0 0 18 21 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003069
DrugBank	DB09184
ChEMBL	CHEMBL2103857
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11186829
ChEBI
CAS Number	1194508-25-2

Drug Properties

Molecular Weight	339.18
ALogP	-1.5992
MLogP	2.78
XLogP	1.908
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	59.95
RO5 Violation	0